methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate

C11H12FN3OS — CID 121211220

IUPACmethyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(-c2ccsc2)nn1CCF
InChIInChI=1S/C11H12FN3OS/c1-16-11(13)10-6-9(8-2-5-17-7-8)14-15(10)4-3-12/h2,5-7,13H,3-4H2,1H3/b13-11-
InChIKeyGNEOSWVJEAZDOI-QBFSEMIESA-N
MW253.30 g/mol
LogP2.55
Rot. Bonds4

About methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate

methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate (PubChem CID 121211220) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate
PubChem CID121211220
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Namemethyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(-c2ccsc2)nn1CCF
InChIInChI=1S/C11H12FN3OS/c1-16-11(13)10-6-9(8-2-5-17-7-8)14-15(10)4-3-12/h2,5-7,13H,3-4H2,1H3/b13-11-
InChIKeyGNEOSWVJEAZDOI-QBFSEMIESA-N
XLogP2.55
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate?
The IUPAC name of methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate (CID 121211220) is methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate?
The canonical SMILES for methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(-c2ccsc2)nn1CCF.
What is the InChIKey of methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate?
The InChIKey is GNEOSWVJEAZDOI-QBFSEMIESA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-16-11(13)10-6-9(8-2-5-17-7-8)14-15(10)4-3-12/h2,5-7,13H,3-4H2,1H3/b13-11-.
What are the key properties of methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate?
methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate has a molecular weight of 253.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoroethyl)-3-thiophen-3-ylpyrazole-5-carboximidate is sourced from PubChem (CID 121211220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).